OpenMD 3.0
Molecular Dynamics in the Open
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UniformField.hpp
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43 */
44
45/*! \file perturbations/UniformField.hpp
46 \brief Uniform Electric Field perturbation
47*/
48
49#ifndef PERTURBATIONS_UNIFORMFIELD_HPP
50#define PERTURBATIONS_UNIFORMFIELD_HPP
51
52#include "brains/ForceModifier.hpp"
53#include "brains/SimInfo.hpp"
54
55namespace OpenMD {
56
57 //! Applies a uniform (vector) electric field to the system
58 /*! The field is applied as an external perturbation. The user specifies
59
60 \code{.unparsed}
61 uniformField = (a, b, c);
62 \endcode
63
64 in the .omd file where the values of a, b, and c are in units of
65 \f$ V / \AA \f$
66
67 The electrostatic potential corresponding to this uniform field is
68
69 \f$ \phi(\mathbf{r}) = - a x - b y - c z \f$
70
71 which grows unbounded and is not periodic. For these reasons,
72 care should be taken in using a Uniform field with point charges.
73
74 The field itself is
75
76 \f$ \mathbf{E} = \left( \begin{array}{c} a \\ b \\ c \end{array} \right) \f$
77
78 The external field applies a force on charged atoms, \f$ \mathbf{F}
79 = C \mathbf{E} \f$. For dipolar atoms, the field applies both a
80 potential, \f$ U = - \mathbf{D} \cdot \mathbf{E} \f$ and a torque,
81 \f$ \mathbf{\tau} = \mathbf{D} \times \mathbf{E} \f$.
82 */
83 class UniformField : public ForceModifier {
84 public:
85 UniformField(SimInfo* info);
86
87 private:
88 void modifyForces() override;
89 void initialize();
90
91 bool initialized;
92 bool doUniformField;
93 bool doParticlePot;
94
95 Globals* simParams;
96 Vector3d EF;
97 };
98} // namespace OpenMD
99
100#endif
Abstract class for external ForceModifier classes.
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
Applies a uniform (vector) electric field to the system.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.